Journal of Fluorine Chemistry ( IF 1.7 ) Pub Date : 2018-08-25 , DOI: 10.1016/j.jfluchem.2018.08.007 Douglas Turnbull , Nathan Kostiuk , Stacey D. Wetmore , Michael Gerken
The reactions of WF6 with pyridine, 4-methylpyridine, 4-(dimethylamino)pyridine, and 4,4′-bipyridine (4,4′-bipy) in CH2Cl2 afford the Lewis-acid-base adducts WF6(4-NC5H4R) (R = H, CH3, N(CH3)2) and F6W(4,4′-bipy)WF6 as solids in quantitative yields. These adducts have been characterised in the solid state by Raman spectroscopy at ambient temperature and, in the cases of the mononuclear adducts, by X-ray crystallography at −173 °C. Furthermore, density-functional-theory (DFT-B3LYP) studies have been conducted to aid in predicting the structure of F6W(4,4′-bipy)WF6, assigning the vibrational frequencies of the adducts, and comparing their electronic properties.
中文翻译:
六氟化钨与吡啶及其衍生物的加合物的合成,表征和计算研究
WF 6与吡啶,4-甲基吡啶,4-(二甲基氨基)吡啶和4,4'-联吡啶(4,4'-联吡啶)在CH 2 Cl 2中的反应得到路易斯酸碱加合物WF 6(定量收率为固体形式的4-NC 5 H 4 R)(R = H,CH 3,N(CH 3)2)和F 6 W(4,4'-bipy)WF 6为固体。这些加合物在室温下通过拉曼光谱表征为固态,对于单核加合物,在-173°C下通过X射线晶体学表征。此外,已经进行了密度泛函理论(DFT-B3LYP)研究,以帮助预测F的结构。6 W(4,4'-bipy)WF 6,分配加合物的振动频率,并比较它们的电子性质。